3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

C25H30N6O3 — CID 645256

IUPAC3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIInChI=1S/C25H30N6O3/c1-2-33-21-10-11-23-18(14-21)13-19(25(32)26-23)15-30(20-7-4-3-5-8-20)17-24-27-28-29-31(24)16-22-9-6-12-34-22/h6,9-14,20H,2-5,7-8,15-17H2,1H3,(H,26,32)
InChIKeyIHGDBIIOKIOQQL-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.89
Rot. Bonds9

About 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one

3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (PubChem CID 645256) has the molecular formula C25H30N6O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
PubChem CID645256
Molecular FormulaC25H30N6O3
Molecular Weight462.55 g/mol
Exact Mass462.24
IUPAC Name3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
SMILESCCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1
InChIInChI=1S/C25H30N6O3/c1-2-33-21-10-11-23-18(14-21)13-19(25(32)26-23)15-30(20-7-4-3-5-8-20)17-24-27-28-29-31(24)16-22-9-6-12-34-22/h6,9-14,20H,2-5,7-8,15-17H2,1H3,(H,26,32)
InChIKeyIHGDBIIOKIOQQL-UHFFFAOYSA-N
XLogP3.89
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one (CID 645256) is 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is CCOc1ccc2[nH]c(=O)c(CN(Cc3nnnn3Cc3ccco3)C3CCCCC3)cc2c1.
What is the InChIKey of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
The InChIKey is IHGDBIIOKIOQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O3/c1-2-33-21-10-11-23-18(14-21)13-19(25(32)26-23)15-30(20-7-4-3-5-8-20)17-24-27-28-29-31(24)16-22-9-6-12-34-22/h6,9-14,20H,2-5,7-8,15-17H2,1H3,(H,26,32).
What are the key properties of 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one?
3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one has a molecular weight of 462.55 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclohexyl-[[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one is sourced from PubChem (CID 645256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).